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CID 28445609

PubChem CID
28445609
Structure
CID 28445609_small.png
Molecular Formula
Status
Non-live
Molecular Weight
236.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28445609.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

butyl-[(1R)-1-(4-propoxyphenyl)ethyl]azanium

2.1.2 InChI

InChI=1S/C15H25NO/c1-4-6-11-16-13(3)14-7-9-15(10-8-14)17-12-5-2/h7-10,13,16H,4-6,11-12H2,1-3H3/p+1/t13-/m1/s1

2.1.3 InChIKey

VNKGMTNHUHEENI-CYBMUJFWSA-O

2.1.4 SMILES

CCCC[NH2+][C@H](C)C1=CC=C(C=C1)OCCC

2.2 Molecular Formula

C15H26NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.37 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
236.201439453 g/mol
Property Name
Monoisotopic Mass
Property Value
236.201439453 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
176
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS